[Pw_forum] dynmat.x - segmentation fault error
On Nov 30, 2011, at 19:46 , Kacper Dru?bicki wrote: > I get the following error while trying to diagonalize the dynamic > matrix > for the 186 atomic system. > > Reading Dynamical Matrix from file matdyn > ...Force constants read > ...epsilon and Z* read > Segmentation fault too much memory used. Unfortunately the code "dynmat" uses a disproportionate amount of memory to enforce the Acoustic Sum Rule with sophisticated algorithms. You need to modify the code in such a way that 1) it doesn't use large automatic arrays, and 2) it allocates only those arrays that are actually needed. Then you may still need to switch to asr='simple' P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] DC & BEC
On Nov 30, 2011, at 22:32 , Suza W wrote: > Dielectric constant in cartesian axis > > (-8142842.391767483 0.0 0.0 ) > ( 0.0-8142842.391767481 0.0 ) > ( 0.0 0.0-8142842.391767476 ) typically this happens when the gap is very small. IIRC, cubic BaTiO3 is unstable, by the way. It also yields occasionally funny results if you start from atomic wavefunctions (converging to a fake scf charge): verify that you get the same results if you use "startingwfc='random'" P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] PWgui Locate Error
On Wed, 2011-11-30 at 13:49 -0800, W2AGZ wrote: > As far as I can tell, all my tcl/tk libs are current. > > * > > > > ERROR: failed to locate object from identifier path_inter_nimages Thanks for reporting this. The reason seems to be related to some remnants of the NEB in PWgui, which has been stripped from pw.x (to a separate neb.x). The problem will be fixed! Regards, -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html
[Pw_forum] DC & BEC
Dear Suza,
slightly puzzling - one thing I recall is that these perovskites
can reach an incorrect ground state where some of the higher
occupied eigenstates have converged to even higher unoccupied
states (this is in principle possible with some of the iterative
algorithms used e.g. in PWSCF or VASP).
This is typically cured by using startignwfc="atomic+random" -
it looks like this has now become the default in pwscf, but depending on
the version you use it might not have been the case.
LEt us know,
nicola
On 11/30/11 10:32 PM, Suza W wrote:
>
> Dear All,
>
> Being an epitome of ferroelectric, BaTiO3 has extensively been
> studied using PWSCF. However, unfortunately, with several
> standard available USPP, I encounter following unphysical results :
>
> Dielectric constant in cartesian axis
>
> (-8142842.391767483 0.0 0.0 )
> ( 0.0-8142842.391767481 0.0 )
> ( 0.0 0.0-8142842.391767476 )
>
> Effective charges (d Force / dE) in cartesian axis
>
> atom 1 Ba
> Ex ( -1136.43937 0.0 0.0 )
> Ey ( 0.0 -1136.43937 0.0 )
> Ez ( 0.0 0.0 -1136.43937 )
> atom 2 Ti
> Ex ( -1874.03151 0.0 0.0 )
> Ey ( 0.0 -1874.03151 0.0 )
> Ez ( 0.0 0.0 -1874.03151 )
> atom 3 O
> Ex ( 931.42284 0.0 0.0 )
> Ey ( 0.0 1067.39482 0.0 )
> Ez ( 0.0 0.0 1067.39482 )
> atom 4 O
> Ex ( 1067.39482 0.0 0.0 )
> Ey ( 0.0 931.42284 0.0 )
> Ez ( 0.0 0.0 1067.39482 )
> atom 5 O
> Ex ( 1067.39482 0.0 0.0 )
> Ey ( 0.0 1067.39482 0.0 )
> Ez ( 0.0 0.0 931.42284 )
>
> Any suggestion for correcting these errors will be highly appreciated.
> Here goes the input file which renders such a blunder.
> &system
> ibrav = 1,
> celldm(1) = 7.5589,
> nat = 5,
> ntyp=3,
> ecutwfc = 30.0,
> ecutrho = 240.0,
> /
> &electrons
> diagonalization = 'david'
> conv_thr = 1.0d-9
> mixing_beta = 0.7
> /
> &ions
> /
> &cell
> /
> ATOMIC_SPECIES
> Ba 137.327 Ba.pbe-nsp-van.UPF
> Ti 47.867 Ti.pbe-sp-van_ak.UPF
> O 15.9994 O.pbe-van_ak.UPF
> ATOMIC_POSITIONS (alat)
> Ba 0.0 0.0 0.0
> Ti 0.5 0.5 0.5
> O 0.0 0.5 0.5
> O 0.5 0.0 0.5
> O 0.5 0.5 0.0
> K_POINTS {automatic}
> 8 8 8 1 1 1
>
> Thanking you,
> Yours sincerely,
> Suza W
> PhD Student
> Department of Materials Science
> Bangalore
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
--
--
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
[Pw_forum] dynmat.x - segmentation fault error
Try to replace routine set_asr in dynmat.f90 with the attached version - no warranty P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy -- next part -- A non-text attachment was scrubbed... Name: set_asr.f90 Type: text/x-fortran Size: 13412 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20111201/92f1b9a6/attachment.bin
[Pw_forum] pseudopotential (Hanghui Chen)
Le 01/12/11 09:38, pw_forum-request at pwscf.org a ?crit :
>
> Message: 2
> Date: Wed, 30 Nov 2011 23:40:19 -0500
> From: Hanghui Chen
> Subject: [Pw_forum] pseudopotential
> To: pw_forum at pwscf.org
> Message-ID:
>
> Content-Type: text/plain; charset="iso-8859-1"
>
> To QE developers,
>I am now trying to simulate some XAS spectrum. In order to take into
> account the electron-hole interaction, I need to generate a pseudo
> potential which has a hole in the 1s state of O. I am wondering whether
> such a special psp of O is equivalent to a psp of F with reference
> configuration 1s^{1}2s^{2}2p^{5} i.e. +1 configuration but with one
> electron missing in the 1s state? Is that the way to generate such a
> special O psp?
>Thank you very much.
>
> Hanghui Chen
> Department of Physics
> Yale University
> -- next part --
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Dear H. Chen,
you can take O.star1s-pbe-van_gipaw.UPF
<http://www.quantum-espresso.org/pseudo/1.3/UPF/O.star1s-pbe-van_gipaw.UPF>
available in the pseudopotential repository
of QE
http://www.quantum-espresso.org/pseudo/1.3/html/O.html
This is what you look for.
You can see calculations made with this pseudo in the following papers:
http://link.aps.org/doi/10.1103/PhysRevB.80.075102
http://xxx.lanl.gov/abs/.3225
http://link.aps.org/doi/10.1103/PhysRevB.81.115115
All the best,
M.
--
* * * *
Matteo Calandra, Directeur de Recherche (DR2)
Institut de Min?ralogie et de Physique des Milieux Condens?s de Paris
Universit? Pierre et Marie Curie, tour 23, 3eme etage, case 115
4 Place Jussieu, 75252 Paris Cedex 05 France
Tel: +33-1-44 27 52 16 Fax: +33-1-44 27 37 85
http://www.impmc.jussieu.fr/~calandra
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[Pw_forum] FFLAGS in make.sys
Dear QE Developers,I noticed that the FFLAGS variable in the make.sys is used in F90FLAGS before it is defined:-# compiler flags: C, F90, F77 # C flags must include DFLAGS and IFLAGS # F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax CFLAGS = -O3 $(DFLAGS) $(IFLAGS) F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS) FFLAGS = -O2 -assume byterecl -g -traceback -par-report0 -vec-report0 -openmp --This is seen in old versions either.Is it a mistake?Best regards,Mahmoud Payami,AEOI, Tehran, Iran
[Pw_forum] FFLAGS in make.sys
On Dec 1, 2011, at 12:49 , Mahmoud Payami wrote: > Dear QE Developers,I noticed that the FFLAGS variable > in the make.sys is used in F90FLAGS before it is defined not a problem (I think): the language used by make is smarter than fortran! Paolo --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Equation of state
Hello Quantum Espresso users As you know the code ev.f90 fits the data in E-V curve to some equation of states like Birch 1st order,Birch 2nd order,Keane and Murnaghan. Does anyone know any paper,text or resource to discuss about these equations of states and their details? Best regards,Payam Norouzzadeh -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111201/30d1635e/attachment-0001.htm
[Pw_forum] Equation of state
On Thu, 2011-12-01 at 10:51 -0600, Payam Norouzzadeh wrote: > Does anyone know any paper,text or resource to discuss about these > equations of states and their details? the wikipedia page is not bad: http://en.wikipedia.org/wiki/Birch-Murnaghan_equation_of_state P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] wavefunction and symmetries
Hi everyone. I calculated the eigenvalues and wavefunctions for different k point inside the first Brillouin Zone. My system is a Graphene Monolayer. Because of the complexity of the?calculation I?have to do with the eigenfunctions, I need to exploit the symmetry of the Brillouin Zone.? I calculated the band structure in k points connected one to another by symmetry operations, for instance the 6 K points of the 2D graphene lattice. In fact I find out that the corresponding eigenvalues for?each K point?differ very slightly. I obtained also the eigenvectors using the pw_export utility of the package, but I wasn't able to find the connection between the eigenvectors. I noticed that the number of planewaves used for the k points linked by the symmetry connection is the same, but the palnewaves used are different, of corse. I know that the code exploit the symmetries so?my question is?can anyone tell me what is the connection between the eigenfunction corresponding to?k points connected by symmetry operations? If there is any, of corse. Thank you. ?Michele Pisarra, PhD Student, Dipartimento di Fisica, Universit? della Calabria Via P. Bucci, Cubo 31 C VI piano, 87036, Rende (CS), Italy -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111201/4679b98a/attachment.htm
[Pw_forum] dvscf for dielectric response
On Wed, 2011-11-30 at 17:15 -0800, David Strubbe wrote: > For phonon calculations, one can ask for the 'dvscf' file > containing the change in self-consistent potential for > each mode to be written. Can the corresponding quantity > be written for dielectric response? it can, but it requires modifying the code. Or maybe you can use fildrho, but you have first to understand how it works (it's almost undocumented) P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] DC & BEC
Dear Paolo & Nicola, Thanks a lot, startignwfc="atomic+random" rocks. Yours sincerely, Suza W. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111201/9cf31100/attachment.htm
[Pw_forum] Equation of state
For more detail on many other physically plausible equations of state, see:
@Book{anderson95:eos,
author = {Orson L. Anderson},
title ={Equations of State of Solids for Geophysical and
Ceramic Science},
publisher ={Oxford University Press},
year = 1995,
number = 31,
series = {Oxford Monographs on Geology and Geophysics},
address = {New York, Oxford},
keywords = {Equation of State},
isbn = {0-19-505606-X},
cardcat = {QE501.3.A53}}
There is no indication of proofreading for this book, but it does have a
lot of information on possible equations of state. As it is geared
towards experiment there is more discussion of P(V) behavior than E(V).
On 12/01/2011 11:51 AM, Payam Norouzzadeh wrote:
> Hello Quantum Espresso users
>
> As you know the code ev.f90 fits the data in E-V curve to some equation
> of states like Birch 1st order,Birch 2nd order,Keane and Murnaghan.
> Does anyone know any paper,text or resource to discuss about these
> equations of states and their details?
>
--
Michael J. Mehl
Head, Center for Computational Materials Science
Naval Research Laboratory Code 6390
Washington DC
[Pw_forum] PlotPhon Questions...Again
On Nov 29, 2011, at 7:58 , W2AGZ wrote: > Is there today a generally agreed-upon standard formulation for > space groups, especially for those symmetries less than cubic, > hexagonal, tetragonal, and orthorhombic? > I don't think there is any P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] wavefunction and symmetries
On Dec 1, 2011, at 18:07 , Michele Pisarra wrote: > can anyone tell me what is the connection between the > eigenfunction corresponding to k points connected by > symmetry operations? If there is any, of course. some time ago I wrote these notes. I am not sure they are correct, though. -- next part -- A non-text attachment was scrubbed... Name: simmetria.pdf Type: application/pdf Size: 60527 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20111201/92c176a6/attachment-0001.pdf -- next part -- P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
